2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide

C21H21N5O2S — CID 2999978

IUPAC2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1N(CCC#N)C(=O)CSc1nc(-c2ccccc2)cn1N
InChIInChI=1S/C21H21N5O2S/c1-28-19-11-6-5-10-18(19)25(13-7-12-22)20(27)15-29-21-24-17(14-26(21)23)16-8-3-2-4-9-16/h2-6,8-11,14H,7,13,15,23H2,1H3
InChIKeyHGPYFYXLZQSJMF-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.31
Rot. Bonds8

About 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide

2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide (PubChem CID 2999978) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide
PubChem CID2999978
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1N(CCC#N)C(=O)CSc1nc(-c2ccccc2)cn1N
InChIInChI=1S/C21H21N5O2S/c1-28-19-11-6-5-10-18(19)25(13-7-12-22)20(27)15-29-21-24-17(14-26(21)23)16-8-3-2-4-9-16/h2-6,8-11,14H,7,13,15,23H2,1H3
InChIKeyHGPYFYXLZQSJMF-UHFFFAOYSA-N
XLogP3.31
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide (CID 2999978) is 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide is COc1ccccc1N(CCC#N)C(=O)CSc1nc(-c2ccccc2)cn1N.
What is the InChIKey of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide?
The InChIKey is HGPYFYXLZQSJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-28-19-11-6-5-10-18(19)25(13-7-12-22)20(27)15-29-21-24-17(14-26(21)23)16-8-3-2-4-9-16/h2-6,8-11,14H,7,13,15,23H2,1H3.
What are the key properties of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide?
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide has a molecular weight of 407.50 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 2999978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).